(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

C26H32N6O2S2 — CID 26370627

IUPAC(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N(CN2CCOCC2)[C@H](c2ccccc2)N2C(=S)N(CN3CCOCC3)[C@H](c3ccccc3)N12
InChIInChI=1S/C26H32N6O2S2/c35-25-29(19-27-11-15-33-16-12-27)23(21-7-3-1-4-8-21)31-26(36)30(20-28-13-17-34-18-14-28)24(32(25)31)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2/t23-,24-/m0/s1
InChIKeyMOOFEOPIZZORPP-ZEQRLZLVSA-N
MW524.72 g/mol
LogP2.68
Rot. Bonds6

About (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 26370627) has the molecular formula C26H32N6O2S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.

Molecular Properties

Compound Name(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID26370627
Molecular FormulaC26H32N6O2S2
Molecular Weight524.72 g/mol
Exact Mass524.20
IUPAC Name(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N(CN2CCOCC2)[C@H](c2ccccc2)N2C(=S)N(CN3CCOCC3)[C@H](c3ccccc3)N12
InChIInChI=1S/C26H32N6O2S2/c35-25-29(19-27-11-15-33-16-12-27)23(21-7-3-1-4-8-21)31-26(36)30(20-28-13-17-34-18-14-28)24(32(25)31)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2/t23-,24-/m0/s1
InChIKeyMOOFEOPIZZORPP-ZEQRLZLVSA-N
XLogP2.68
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The IUPAC name of (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 26370627) is (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.
What is the SMILES notation for (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The canonical SMILES for (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1N(CN2CCOCC2)[C@H](c2ccccc2)N2C(=S)N(CN3CCOCC3)[C@H](c3ccccc3)N12.
What is the InChIKey of (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is MOOFEOPIZZORPP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H32N6O2S2/c35-25-29(19-27-11-15-33-16-12-27)23(21-7-3-1-4-8-21)31-26(36)30(20-28-13-17-34-18-14-28)24(32(25)31)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2/t23-,24-/m0/s1.
What are the key properties of (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
(1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 524.72 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,6-bis(morpholin-4-ylmethyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 26370627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).